Li2CoO2
This compound is a lithium cobalt oxide material primarily investigated for its role in electrochemical energy storage systems. It serves as a precursor or active material component in the development of advanced battery technologies.
Overview
Key Properties
Cross-validated computational properties for Li2CoO2, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.05–2.54 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.023 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
19
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2CoO2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.16 | 0.0226 | -6.562 | 3.83 |
| P-3m1 (No. 164) | trigonal | 2.54 | 0.0270 | -5.907 | 3.94 |
| C2/m (No. 12) | monoclinic | 2.33 | 0.0408 | -5.893 | 3.92 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0489 | -6.536 | 3.76 |
| Immm (No. 71) | orthorhombic | 0.89 | 0.1000 | -5.834 | 3.58 |
| C2 (No. 5) | monoclinic | 0.62 | 0.1074 | -6.478 | 3.58 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1604 | -6.425 | 3.88 |
| Cmce (No. 64) | orthorhombic | 0.05 | 0.1699 | -6.415 | 3.31 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 4.11 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.92 |
| P-3m1 (No. 164) | — | — | — | — | — |
| P-3m1 (No. 164) | Trigonal | — | — | — | 4.12 |
Uses
Applications
Where Li2CoO2 is used.
Lithium-ion battery researchElectrochemical energy storage developmentSolid-state electrolyte studies
Reference
Frequently Asked Questions
Common questions about Li2CoO2, answered from cross-validated data.
What is Li2CoO2?
This compound is a lithium cobalt oxide material primarily investigated for its role in electrochemical energy storage systems. It serves as a precursor or active material component in the development of advanced battery technologies.
More questions
What is Li2CoO2 used for?
Li2CoO2 is used in lithium-ion battery research, electrochemical energy storage development, and solid-state electrolyte studies.
What is the band gap of Li2CoO2?
Li2CoO2 has a DFT-computed band gap of 0.05–2.54 eV across 19 reported structures.
Is Li2CoO2 a metal, semiconductor, or insulator?
With a band gap up to 2.54 eV it is a semiconductor.
Is Li2CoO2 thermodynamically stable?
Li2CoO2 has a lowest energy above hull of 0.023 eV/atom (near hull (likely stable)).
What is the crystal structure of Li2CoO2?
The lowest-energy reported polymorph of Li2CoO2 is monoclinic symmetry, space group Cc (No. 9).
What is the density of Li2CoO2?
The computed density of the ground-state structure of Li2CoO2 is 3.83 g/cm³.
How many polymorphs of Li2CoO2 are known?
19 structures of Li2CoO2 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Li2CoO2 contain?
Li2CoO2 contains Co, Li, and O (3 elements).
Where does the data for Li2CoO2 come from?
Li2CoO2 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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